Electronic Structure and Optical Properties of Layered Ternary Carbide Ti3AlC2
JIANG Jiu-Xing1,2**, JIN Shan1, WANG Zhen-Hua1, TAN Chang-Long1
1Department of Applied Physics, Harbin University of Science and Technology, Harbin 150080 2School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001
Electronic Structure and Optical Properties of Layered Ternary Carbide Ti3AlC2
JIANG Jiu-Xing1,2**, JIN Shan1, WANG Zhen-Hua1, TAN Chang-Long1
1Department of Applied Physics, Harbin University of Science and Technology, Harbin 150080 2School of Materials Science and Engineering, Harbin Institute of Technology, Harbin 150001
摘要The electronic structure and optical properties of the layered ternary compound Ti3AlC2 are studied by the plane-wave psedudopotential method within the generalized gradient approximation. The results show that Ti3AlC2 is an electronic conductor. The total density of states at the Fermi level mainly originates from Ti d states. Moreover, it is found that the reflectivity is nonselective in the visible region. In particular, the reflectivity is high in the ultraviolet region, indicating that Ti3AlC2 can be a promising candidate for use as an anti-ultraviolet ray coating material. Furthermore, the mechanism of the optical properties is investigated on the basis of the electronic structure.
Abstract：The electronic structure and optical properties of the layered ternary compound Ti3AlC2 are studied by the plane-wave psedudopotential method within the generalized gradient approximation. The results show that Ti3AlC2 is an electronic conductor. The total density of states at the Fermi level mainly originates from Ti d states. Moreover, it is found that the reflectivity is nonselective in the visible region. In particular, the reflectivity is high in the ultraviolet region, indicating that Ti3AlC2 can be a promising candidate for use as an anti-ultraviolet ray coating material. Furthermore, the mechanism of the optical properties is investigated on the basis of the electronic structure.
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2011, Vol. 28 
